N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

C21H23N3O5 — CID 52703092

IUPACN-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C21H23N3O5/c25-20(14-29-19-10-8-18(9-11-19)24(27)28)22-13-15-4-3-7-17(12-15)23-21(26)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,22,25)(H,23,26)
InChIKeyDHZAWGWNIJICFX-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.42
Rot. Bonds8

About N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 52703092) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID52703092
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C21H23N3O5/c25-20(14-29-19-10-8-18(9-11-19)24(27)28)22-13-15-4-3-7-17(12-15)23-21(26)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,22,25)(H,23,26)
InChIKeyDHZAWGWNIJICFX-UHFFFAOYSA-N
XLogP3.42
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55893531
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-4-nitrobenzamide
CID 47063709
N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535387
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 60599997
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55893914
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612
2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide
CID 55795241
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 26380529
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-5-nitrothiophene-3-carboxamide
CID 51117624
N-[3-[[3-(4-ethoxyphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866423

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 52703092) is N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is O=C(COc1ccc([N+](=O)[O-])cc1)NCc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is DHZAWGWNIJICFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20(14-29-19-10-8-18(9-11-19)24(27)28)22-13-15-4-3-7-17(12-15)23-21(26)16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 52703092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).